3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(2-fluorophenoxy)phenyl]urea

• ChemBase编号: 649402
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(CN(CC1)C)CNC(=O)Nc1c(Oc2c(F)cccc2)cccc1)C
• Canonical SMILES: CN1CCN(C(C1)CNC(=O)Nc1ccccc1Oc1ccccc1F)C
• InChI: InChI=1S/C20H25FN4O2/c1-24-11-12-25(2)15(14-24)13-22-20(26)23-17-8-4-6-10-19(17)27-18-9-5-3-7-16(18)21/h3-10,15H,11-14H2,1-2H3,(H2,22,23,26)
• InChIKey: PYXSWDZHRRRMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(2-fluorophenoxy)phenyl]urea
• IUPAC传统名: 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(2-fluorophenoxy)phenyl]urea
• 别名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-[2-(2-fluorophenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.86492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23507042
• LogD (pH = 7.4): 1.9953222
• Log P: 2.669607
• 摩尔折射率: 104.691 cm^3
• 极化性: 39.702713 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.03
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5